[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride

C12H28Cl2N4O4 — CID 88519817

IUPAC[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
SMILESCCNC(=O)OC(C)C(N)(CN)C(C)OC(=O)NCC.Cl.Cl
InChIInChI=1S/C12H26N4O4.2ClH/c1-5-15-10(17)19-8(3)12(14,7-13)9(4)20-11(18)16-6-2;;/h8-9H,5-7,13-14H2,1-4H3,(H,15,17)(H,16,18);2*1H
InChIKeyZFXAEOYBKKELON-UHFFFAOYSA-N
MW363.29 g/mol
LogP0.76
Rot. Bonds7

About [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride

[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride (PubChem CID 88519817) has the molecular formula C12H28Cl2N4O4 and a molecular weight of 363.29 g/mol. Its IUPAC name is [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride.

Molecular Properties

Compound Name[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
PubChem CID88519817
Molecular FormulaC12H28Cl2N4O4
Molecular Weight363.29 g/mol
Exact Mass362.15
IUPAC Name[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
SMILESCCNC(=O)OC(C)C(N)(CN)C(C)OC(=O)NCC.Cl.Cl
InChIInChI=1S/C12H26N4O4.2ClH/c1-5-15-10(17)19-8(3)12(14,7-13)9(4)20-11(18)16-6-2;;/h8-9H,5-7,13-14H2,1-4H3,(H,15,17)(H,16,18);2*1H
InChIKeyZFXAEOYBKKELON-UHFFFAOYSA-N
XLogP0.76
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
The IUPAC name of [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride (CID 88519817) is [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride.
What is the SMILES notation for [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
The canonical SMILES for [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride is CCNC(=O)OC(C)C(N)(CN)C(C)OC(=O)NCC.Cl.Cl.
What is the InChIKey of [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
The InChIKey is ZFXAEOYBKKELON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4.2ClH/c1-5-15-10(17)19-8(3)12(14,7-13)9(4)20-11(18)16-6-2;;/h8-9H,5-7,13-14H2,1-4H3,(H,15,17)(H,16,18);2*1H.
What are the key properties of [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride?
[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride has a molecular weight of 363.29 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride is sourced from PubChem (CID 88519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).